GENERAL INFO

Title: octhilinone_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380940
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -959.009841269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 4.2850 2.8385 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -92.0641 -94.4123 17.3139 5.5900 -9.2372

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Energies

Energy Value Units
SCF Done: -959.009841269 Eh
Zero-point correction 0.285817 Eh
Thermal correction to Energy 0.301562 Eh
Thermal correction to Enthalpy 0.302506 Eh
Thermal correction to Gibbs Free Energy 0.239513 Eh
Sum of electronic and zero-point Energies -958.724025 Eh
Sum of electronic and thermal Energies -958.708279 Eh
Sum of electronic and thermal Enthalpies -958.707335 Eh
Sum of electronic and thermal Free Energies -958.770329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 4.2850 2.8385 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -92.0641 -94.4123 17.3139 5.5900 -9.2372

JOB |

Energies

Energy Value Units
SCF Done: -959.009841269 Eh

Energy Value Units
HF -959.0098413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 4.2850 2.8385 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -92.0641 -94.4123 17.3138 5.5900 -9.2372

JOB |

Energies

Energy Value Units
SCF Done: -959.009841269 Eh

Energy Value Units
HF -959.0098413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 4.2850 2.8385 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -92.0641 -94.4123 17.3138 5.5900 -9.2372

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -959.055860378 Eh

Energy Value Units
HF -959.0558604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 4.1758 2.7849 5.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3294 -91.9934 -94.1267 17.0233 5.4716 -9.1862

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